Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

TARCAN, ERDOĞAN; Altindag, Oezgue; Avci, Davut; Atalay, Yusuf

doi:10.1016/j.saa.2007.12.008

Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Atıf İçin Kopyala

TARCAN E., Altindag O., Avci D., Atalay Y.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.71, sa.1, ss.169-174, 2008 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 71 Sayı: 1
Basım Tarihi: 2008
Doi Numarası: 10.1016/j.saa.2007.12.008
Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.169-174
Kocaeli Üniversitesi Adresli: Evet

Özet

The molecular geometry, the normal mode frequencies and corresponding vibrational assignment of melaminium phthalate (C3H7N6+center dot C8H5O4-) in the ground state were performed by HF and B3LYP levels of theory using the 6-31G(d) basis set. The optimized bond length numbers with bond angles are in good agreement with the X-ray data. The vibrational spectra of melaminium phthalate which is calculated by HF and B3LYP methods, reproduces vibrational wave numbers with an accuracy which allows reliable vibrational assignments. The title compound has been studied in the 4000-100 cm(-1) region where the theoretical evaluation and assignment of all observed bands were made. (C) 2007 Elsevier B.V. All rights reserved.